The Isovaleric acid, with the CAS registry number 503-74-2, is also known as Butanoic acid, 3-methyl-. It belongs to the product categories of Pharmaceutical Raw Materials; Artemisia Vulgaris; Building Blocks; C1 to C5; Carbonyl Compounds; Carboxylic Acids; Carthamus Tinctorius (Safflower Oil); Chemical Synthesis; Humulus Lupulus (Hops); Hypericum Perforatum (St John′;Nutrition Research; Organic Building Blocks; Panax Ginseng; Phytochemicals by Plant (Food/Spice/Herb) s Wort). Its EINECS registry number is 207-975-3. This chemical's molecular formula is C₅H₁₀O₂ and molecular weight is 102.13. What's more, both is IUPAC name and systematic name are the same which is called 3-Methylbutanoic acid. Isovaleric acid has a strong pungent cheesy or sweaty smell, but its volatile esters have pleasing scents and are used widely in perfumery. It has been proposed that it is the anticonvulsant agent in valerian. It is a major component of the cause of unpleasant foot odor.

Physical properties about Isovaleric acid are: (1)ACD/LogP: 1.051; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 14.13; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 26.736 cm³; (15)Molar Volume: 106.072 cm³; (16)Polarizability: 10.599×10^-24cm³; (17)Surface Tension: 30.985 dyne/cm; (18)Density: 0.963 g/cm³; (19)Flash Point: 73.402 °C; (20)Enthalpy of Vaporization: 45.387 kJ/mol; (21)Boiling Point: 175.295 °C at 760 mmHg; (22)Vapour Pressure: 0.554 mmHg at 25 °C.

Preparation of Isovaleric acid: this chemical can be prepared by 3-methyl-butan-1-ol. This reaction needs reagent superoxide/oxygen and solvent dimethylformamide. The reaction time is 15 hours. The yield is 62 %.

Uses of Isovaleric acid: it is used to produce other chemicals. For example, it can react with methanol to get 4-methyl-butyric acid methyl ester. The reaction occurs with reagent H₂SO₄ and solvent CH₂Cl₂.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and may cause damage to health at low levels. It is harmful if swallowed, toxic in contact with skin and may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of insufficient ventilation you must wear suitable respiratory equipment. And in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(C)C
(2) InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
(3) InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N

The toxicity data is as follows: